4-Acetoxy-2-butanone
PubChem CID: 139100
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| Compound Synonyms | 3-Oxobutyl acetate, 10150-87-5, 2-Butanone, 4-(acetyloxy)-, 4-Acetoxy-2-butanone, 4-(acetyloxy)-2-Butanone, 1-Acetoxybutan-3-one, 2-Butanone, 4-hydroxy-, acetate, 5MV6V71NO6, NSC-78935, 4-ACETOXY-2-BUTANONE TECH. 90, Acetylathylacetat, 3-Oxobutylacetate, NSC78935, 4-ACETOXY-2-BUTANONE TECH. 90, 2Butanone, 4(acetyloxy), NCIOpen2_000755, UNII-5MV6V71NO6, SCHEMBL40578, methyl beta-acetyloxyethyl ketone, CHEBI:87390, DTXSID90143970, CH3C(O)OCH2CH2C(O)CH3, NSC 78935, AKOS006241797, DA-16359, DS-16231, CS-0155058, D84229, Q27159585, 620-826-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC=O)CCOC=O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 117.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-oxobutyl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWCYECXHIYEBJE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-acetyloxy-2-butanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | 4-Acetoxy-2-butanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 130.139 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.23798659999999972 |
| Inchi | InChI=1S/C6H10O3/c1-5(7)3-4-9-6(2)8/h3-4H2,1-2H3 |
| Smiles | CC(=O)CCOC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all